Understanding molecular simulation

Understanding molecular simulation: from algorithms to applications

by Frenkel, Daan

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Providing a unified presentation of computational tools used to study molecular systems, this book explains the physics behind the recipes of molecular simulation for materials science.

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Title Statements

  • Full title :Understanding molecular simulation : from algorithms to applications / Daan Frenkel, Berend Smit.

Summary

Providing a unified presentation of computational tools used to study molecular systems, this book explains the physics behind the recipes of molecular simulation for materials science.

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Edition Statements

  • Publication Date:©2002
  • Edition:2nd edition

Publication Statements

  • Publisher(s):Academic Press
  • Place of Publication:San Diego
  • Language:eng
  • Publication Date:©2002

The Physical Object

  • Description:xxii, 638 pages : : illustrations ; : 24 cm

Edition Identifiers

  • ISBN:9780122673511, 0122673514
  • oclc:ocm47901441
  • LC Classification:QD461
  • Dewey Decimal:539/.6/0113

Table of Contents

Statistical mechanics -- Monte Carlo simulations -- Molecular dynamics simulations -- Monte Carlo simulations in various ensembles -- Molecular dynamics in various ensembles -- Free energy calculations -- The Gibbs ensemble -- Other methods to study coexistence -- Free energies of solids -- Free energy of chain molecules -- Long-range interactions -- Biased Monte Carlo schemes -- Accelerating Monte Carlo sampling -- Tackling time-scale problems -- Rare events -- Dissipative particle dynamics.

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Subjects

Algorismes COMPUTER PROGRAMS COMPUTERIZED SIMULATION Computersimulation DIGITAL COMPUTERS Fase-evenwichten Fisicoquímica Forças intermoleculares (simulação comp… Forces intermoléculaires -- Simulation … Intermolecular forces Intermolecular forces -- Computer simul… mathematical models Molécula (modelos matemáticos) Moleculaire dynamica molecules Molecules -- Mathematical models Molécules -- Modèles mathématiques Molecules -- Models Molekül Monte Carlo-methode

Writers

Frenkel, Daan Smit, Berend

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